Add README

README.md

@@ -1,3 +1,137 @@
----
-license: mit
----
+---
+license: mit
+task_categories:
+- fill-mask
+- text-classification
+- text2text-generation
+- translation
+- zero-shot-classification
+tags:
+- chemistry
+- biology
+- synthetic
+- SMILES
+size_categories:
+- 100M<n<1B
+pretty_name: 'Cyclic peptides (650 million)'
+configs:
+- config_name: full
+  data_files: "*/*.csv.gz"
+  default: true
+- config_name: split
+  data_files:
+  - split: train
+    path: "train/*.csv.gz"
+  - split: test
+    path: "test/*.csv.gz"
+  - split: validation
+    path: "validation/*.csv.gz"
+---
+# cyc-pep-6-12mer-650M-2024
+
+Set of ~650 million (almost) unique cyclic and linear peptides comprising 6-12 amino acids, each with some calculated molecular properties.
+
+## Dataset Details
+
+### Dataset Description
+
+- **Curated by:** [@eachanjohnson](https://huggingface.co/eachanjohnson)
+- **Funded by:** The Francis Crick Institute
+- **License:** MIT
+
+### Dataset Sources
+
+<!-- Provide the basic links for the dataset. -->
+
+- **Repository:** https://huggingface.co/datasets/scbirlab/cyc-pep-6-12mer-650M-2024
+<!-- - **Paper [optional]:** [More Information Needed]
+- **Demo [optional]:** [More Information Needed] -->
+
+## Uses
+
+Developing chemistry models around cyclic peptides.
+
+<!-- ### Direct Use   -->
+
+<!-- This section describes suitable use cases for the dataset. -->
+
+<!-- [More Information Needed]
+
+### Out-of-Scope Use
+
+<!-- This section addresses misuse, malicious use, and uses that the dataset will not work well for. -->
+
+<!-- [More Information Needed]  -->
+
+## Dataset Structure
+
+- **linear_id**: Identifier for linear peptide
+- **peptide_sequence**: Amino acid sequence of linear peptide
+- **SMILES**: SMILES string of linear peptide
+- **cyclic_id**: Identifier for cyclic peptide
+- **cyclic_inchikey**: Unique identifier for cyclic peptide
+- **cysteine_to_N_cyclization**: SMILES string of cyclic peptide
+- **cyclic_scaffold**: Murcko scaffold of cyclic peptide
+- **cyclic_mwt**: Molecular weight of cyclic peptide
+- **cyclic_clogp**: Crippen LogP of cyclic peptide
+- **cyclic_tpsa**: Topological polar surface area of cyclic peptide
+
+## Dataset Creation
+
+### Curation Rationale
+
+To develop a large dataset of SMILES strings for peptides.
+
+#### Data Collection and Processing
+
+Data were generated using [schemist](https://github.com/scbirlab/schemist), a tool for processing chemical datasets.
+
+#### Who are the source data producers?
+
+Eachan Johnson ([@eachanjohnson](https://huggingface.co/eachanjohnson)).
+
+#### Personal and Sensitive Information
+
+None
+
+<!-- ## Bias, Risks, and Limitations  -->
+
+<!-- This section is meant to convey both technical and sociotechnical limitations. -->
+
+<!--  [More Information Needed]  -->
+
+<!-- ### Recommendations  -->
+
+<!-- This section is meant to convey recommendations with respect to the bias, risk, and technical limitations. -->
+
+<!-- Users should be made aware of the risks, biases and limitations of the dataset. More information needed for further recommendations.  -->
+
+<!-- ## Citation [optional]
+
+<!-- If there is a paper or blog post introducing the dataset, the APA and Bibtex information for that should go in this section. -->
+
+<!-- **BibTeX:**
+
+[More Information Needed]
+
+**APA:**
+
+[More Information Needed]  -->
+
+<!-- ## Glossary [optional]  -->
+
+<!-- If relevant, include terms and calculations in this section that can help readers understand the dataset or dataset card. -->
+
+<!-- [More Information Needed]
+
+<!-- ## More Information [optional]
+
+<!-- [More Information Needed]
+
+<!-- ## Dataset Card Authors [optional]
+
+<!-- [More Information Needed]  -->
+
+## Dataset Card Contact
+
+[@eachanjohnson](https://huggingface.co/eachanjohnson)